Photoelectron Spectra of C60H36 and C60H60

1992 ◽  
Vol 247 ◽  
Author(s):  
B. I. Dunlap ◽  
J. W. Mintmire ◽  
D. H. Robertson ◽  
D. W. Brenner ◽  
R. C. Mowrey ◽  
...  
Keyword(s):  
Cross Sections ◽  
Density Functional ◽  
Local Density ◽  
Functional Approach ◽  
Photoelectron Spectra ◽  
X Ray ◽  
First Order ◽  
Local Density Functional ◽  
The One ◽  
Gaussian Orbital

ABSTRACTWe have calculated the electronic structure of icosahedrai C60H60 and tetrahedral C60H60 via an all-electron Gaussian-orbital based local-density functional approach. The one-electron wavefunctions and eigenvalues have been used in a first-order time-dependent perturbation theoretic calculation of the spherically averaged X-ray and ultraviolet pho-toemission cross-sections for these molecules.

Theory for New Carbon-Based Materials

1992 ◽  
Vol 270 ◽  
Author(s):  
D.W. Brenner ◽  
R.C. Mowrey ◽  
J. W. Mintmire ◽  
J.A. Harrison ◽  
D.H. Robertson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structures ◽  
Strain Energy ◽  
Density Functional ◽  
Local Density ◽  
Photoelectron Spectra ◽  
Cluster Calculations ◽  
Local Density Functional ◽  
Dynamics Simulations ◽  
Cohesive Energies

ABSTRACTWe review results of our local-density-functional-based cluster calculations and molecular dynamics simulations of fullerenes and related structures. These include predictions of cohesive energies, electronic structures, and photoelectron spectra for a number of pure and chemically substituted fullerenes, studies of the resilience of C60 under severe compression and during surface collisions, simulations of the trapping of Hein the interior of C60, predictions of the strain energy, electronic and elastic properties of graphitic tubules, and simulations of the folding and curling of graphitic ribbons.

First-Principles Geometry Optimization of Polysilane

1988 ◽  
Vol 141 ◽  
Author(s):  
John W. Mintmire
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Minimum Energy ◽  
Geometry Optimization ◽  
Functional Approach ◽  
Energy Structure ◽  
Atomic Orbitals ◽  
Local Density Functional

AbstractA first-principles approach is reviewed for calculating the total energy of chain polymers using a linear combination of atomic orbitals local-density functional approach. The geometry for the all-trans conformation of polysilane is optimized by finding the minimum energy structure using this method.

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